Materials Data on YbMgNiH4 by Materials Project

Abstract

YbMgNiH4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. All Mg–H bond lengths are 2.09 Å. Yb is bonded in a distorted hexagonal planar geometry to six H atoms. There are three shorter (2.40 Å) and three longer (2.49 Å) Yb–H bond lengths. Ni is bonded in a tetrahedral geometry to four H atoms. There is one shorter (1.58 Å) and three longer (1.59 Å) Ni–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Yb and one Ni atom to form corner-sharing HYb3Ni trigonal pyramids. In the second H site, H is bonded in a 4-coordinate geometry to two equivalent Mg, one Yb, and one Ni atom.